data_XQ5
# 
_chem_comp.id                                    XQ5 
_chem_comp.name                                  "7-[(1~{S})-1-[4-(carbamimidamidomethyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 F N7 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-08 
_chem_comp.pdbx_modified_date                    2024-06-21 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        513.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XQ5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8PB2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
XQ5 C12  C1  C 0 1 Y N N N N N -20.376 -10.948 8.001  3.651   0.831  1.247  C12  XQ5 1  
XQ5 C13  C2  C 0 1 Y N N N N N -19.846 -11.053 6.721  4.934   0.327  1.308  C13  XQ5 2  
XQ5 C14  C3  C 0 1 Y N N N N N -20.104 -12.174 5.953  5.248   -0.854 0.661  C14  XQ5 3  
XQ5 C15  C4  C 0 1 N N N N N N -19.531 -12.299 4.528  6.652   -1.398 0.732  C15  XQ5 4  
XQ5 C17  C5  C 0 1 N N N N N N -20.705 -9.744  3.795  9.245   -1.508 -0.365 C17  XQ5 5  
XQ5 C20  C6  C 0 1 Y N N N N N -20.894 -13.182 6.495  4.278   -1.539 -0.052 C20  XQ5 6  
XQ5 N27  N1  N 0 1 Y N N N N N -24.721 -12.237 14.478 -4.418  0.782  0.004  N27  XQ5 7  
XQ5 C01  C7  C 0 1 N N N N N N -22.559 -12.478 15.730 -4.082  1.958  2.122  C01  XQ5 8  
XQ5 C02  C8  C 0 1 N N S N N N -23.282 -12.100 14.448 -3.431  1.499  0.816  C02  XQ5 9  
XQ5 C03  C9  C 0 1 Y N N N N N -22.699 -12.865 13.234 -2.274  0.584  1.125  C03  XQ5 10 
XQ5 C04  C10 C 0 1 Y N N N N N -22.431 -12.164 12.049 -0.987  0.924  0.715  C04  XQ5 11 
XQ5 C06  C11 C 0 1 Y N N N N N -22.216 -10.632 10.528 0.885   1.862  -0.129 C06  XQ5 12 
XQ5 C07  C12 C 0 1 N N N N N N -22.369 -9.269  9.897  1.764   2.814  -0.813 C07  XQ5 13 
XQ5 C10  C13 C 0 1 Y N N N N N -21.738 -11.804 9.950  1.289   0.680  0.465  C10  XQ5 14 
XQ5 C11  C14 C 0 1 Y N N N N N -21.179 -11.954 8.528  2.668   0.147  0.530  C11  XQ5 15 
XQ5 C22  C15 C 0 1 Y N N N N N -21.423 -13.076 7.772  2.990   -1.045 -0.121 C22  XQ5 16 
XQ5 C23  C16 C 0 1 Y N N N N N -21.884 -12.794 10.941 0.080   0.058  1.019  C23  XQ5 17 
XQ5 C24  C17 C 0 1 Y N N N N N -21.597 -14.166 10.995 -0.158  -1.124 1.723  C24  XQ5 18 
XQ5 C25  C18 C 0 1 Y N N N N N -21.857 -14.873 12.167 -1.429  -1.436 2.115  C25  XQ5 19 
XQ5 C26  C19 C 0 1 Y N N N N N -22.403 -14.229 13.278 -2.487  -0.586 1.819  C26  XQ5 20 
XQ5 C28  C20 C 0 1 Y N N N N N -25.531 -12.812 15.364 -5.403  -0.017 0.476  C28  XQ5 21 
XQ5 C29  C21 C 0 1 Y N N N N N -26.853 -12.573 14.839 -6.073  -0.470 -0.609 C29  XQ5 22 
XQ5 C30  C22 C 0 1 N N N N N N -28.184 -13.012 15.422 -7.261  -1.397 -0.613 C30  XQ5 23 
XQ5 C32  C23 C 0 1 N N N N N N -29.934 -14.776 15.066 -9.715  -1.242 -0.677 C32  XQ5 24 
XQ5 F21  F1  F 0 1 N N N N N N -21.156 -14.293 5.756  4.593   -2.693 -0.682 F21  XQ5 25 
XQ5 N05  N2  N 0 1 Y N N N N N -22.602 -10.876 11.758 -0.479  1.999  0.026  N05  XQ5 26 
XQ5 N31  N3  N 0 1 N N N N N N -28.737 -14.085 14.630 -8.495  -0.608 -0.664 N31  XQ5 27 
XQ5 N33  N4  N 0 1 N N N N N N -30.541 -14.478 16.118 -9.778  -2.615 -0.641 N33  XQ5 28 
XQ5 N34  N5  N 0 1 N N N N N N -30.448 -15.848 14.252 -10.813 -0.540 -0.723 N34  XQ5 29 
XQ5 N35  N6  N 0 1 Y N N N N N -26.706 -11.884 13.712 -5.473  0.067  -1.677 N35  XQ5 30 
XQ5 N36  N7  N 0 1 Y N N N N N -25.430 -11.684 13.521 -4.500  0.808  -1.280 N36  XQ5 31 
XQ5 O08  O1  O 0 1 N N N N N N -22.223 -8.247  10.609 1.250   3.937  -1.357 O08  XQ5 32 
XQ5 O09  O2  O 0 1 N N N N N N -22.834 -9.222  8.706  2.957   2.592  -0.891 O09  XQ5 33 
XQ5 O18  O3  O 0 1 N N N N N N -20.324 -11.589 1.924  7.092   -1.238 -1.863 O18  XQ5 34 
XQ5 O19  O4  O 0 1 N N N N N N -22.012 -12.082 3.505  7.760   0.668  -0.474 O19  XQ5 35 
XQ5 S16  S1  S 0 1 N N N N N N -20.677 -11.505 3.344  7.628   -0.736 -0.646 S16  XQ5 36 
XQ5 H121 H1  H 0 0 N N N N N N -20.161 -10.072 8.596  3.407   1.751  1.757  H121 XQ5 37 
XQ5 H131 H2  H 0 0 N N N N N N -19.232 -10.258 6.325  5.694   0.857  1.863  H131 XQ5 38 
XQ5 H152 H3  H 0 0 N N N N N N -19.415 -13.362 4.271  7.109   -1.102 1.676  H152 XQ5 39 
XQ5 H151 H4  H 0 0 N N N N N N -18.551 -11.801 4.481  6.624   -2.486 0.668  H151 XQ5 40 
XQ5 H172 H5  H 0 0 N N N N N N -20.967 -9.641  4.858  9.941   -1.187 -1.140 H172 XQ5 41 
XQ5 H173 H6  H 0 0 N N N N N N -19.712 -9.305  3.618  9.626   -1.208 0.611  H173 XQ5 42 
XQ5 H171 H7  H 0 0 N N N N N N -21.452 -9.220  3.181  9.141   -2.592 -0.397 H171 XQ5 43 
XQ5 H013 H8  H 0 0 N N N N N N -22.992 -11.921 16.574 -4.919  2.619  1.899  H013 XQ5 44 
XQ5 H011 H9  H 0 0 N N N N N N -22.669 -13.558 15.908 -4.444  1.089  2.673  H011 XQ5 45 
XQ5 H012 H10 H 0 0 N N N N N N -21.492 -12.229 15.636 -3.349  2.491  2.727  H012 XQ5 46 
XQ5 H021 H11 H 0 0 N N N N N N -23.061 -11.037 14.271 -3.070  2.368  0.266  H021 XQ5 47 
XQ5 H221 H12 H 0 0 N N N N N N -22.028 -13.876 8.173  2.234   -1.579 -0.677 H221 XQ5 48 
XQ5 H241 H13 H 0 0 N N N N N N -21.178 -14.670 10.136 0.659   -1.790 1.957  H241 XQ5 49 
XQ5 H251 H14 H 0 0 N N N N N N -21.634 -15.929 12.216 -1.613  -2.351 2.659  H251 XQ5 50 
XQ5 H261 H15 H 0 0 N N N N N N -22.598 -14.790 14.180 -3.485  -0.844 2.139  H261 XQ5 51 
XQ5 H281 H16 H 0 0 N N N N N N -25.260 -13.337 16.268 -5.612  -0.247 1.510  H281 XQ5 52 
XQ5 H302 H17 H 0 0 N N N N N N -28.881 -12.161 15.421 -7.210  -2.050 -1.484 H302 XQ5 53 
XQ5 H301 H18 H 0 0 N N N N N N -28.033 -13.361 16.454 -7.254  -2.001 0.295  H301 XQ5 54 
XQ5 H051 H19 H 0 0 N N N N N N -22.972 -10.192 12.387 -1.003  2.746  -0.304 H051 XQ5 55 
XQ5 H311 H20 H 0 0 N N N N N N -28.292 -14.353 13.776 -8.451  0.360  -0.690 H311 XQ5 56 
XQ5 H1   H21 H 0 1 N N N N N N -30.204 -13.736 16.697 -8.961  -3.136 -0.606 H1   XQ5 57 
XQ5 H331 H22 H 0 0 N N N N N N -31.364 -14.982 16.380 -10.639 -3.061 -0.650 H331 XQ5 58 
XQ5 H341 H23 H 0 0 N N N N N N -31.275 -16.252 14.643 -11.674 -0.987 -0.732 H341 XQ5 59 
XQ5 H2   H24 H 0 1 N N N N N N -22.506 -7.480  10.125 1.906   4.502  -1.786 H2   XQ5 60 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
XQ5 O18 S16  DOUB N N 1  
XQ5 S16 O19  DOUB N N 2  
XQ5 S16 C17  SING N N 3  
XQ5 S16 C15  SING N N 4  
XQ5 C15 C14  SING N N 5  
XQ5 F21 C20  SING N N 6  
XQ5 C14 C20  DOUB Y N 7  
XQ5 C14 C13  SING Y N 8  
XQ5 C20 C22  SING Y N 9  
XQ5 C13 C12  DOUB Y N 10 
XQ5 C22 C11  DOUB Y N 11 
XQ5 C12 C11  SING Y N 12 
XQ5 C11 C10  SING N N 13 
XQ5 O09 C07  DOUB N N 14 
XQ5 C07 C06  SING N N 15 
XQ5 C07 O08  SING N N 16 
XQ5 C10 C06  DOUB Y N 17 
XQ5 C10 C23  SING Y N 18 
XQ5 C06 N05  SING Y N 19 
XQ5 C23 C24  DOUB Y N 20 
XQ5 C23 C04  SING Y N 21 
XQ5 C24 C25  SING Y N 22 
XQ5 N05 C04  SING Y N 23 
XQ5 C04 C03  DOUB Y N 24 
XQ5 C25 C26  DOUB Y N 25 
XQ5 C03 C26  SING Y N 26 
XQ5 C03 C02  SING N N 27 
XQ5 N36 N35  DOUB Y N 28 
XQ5 N36 N27  SING Y N 29 
XQ5 N35 C29  SING Y N 30 
XQ5 N34 C32  DOUB N N 31 
XQ5 C02 N27  SING N N 32 
XQ5 C02 C01  SING N N 33 
XQ5 N27 C28  SING Y N 34 
XQ5 N31 C32  SING N N 35 
XQ5 N31 C30  SING N N 36 
XQ5 C29 C28  DOUB Y N 37 
XQ5 C29 C30  SING N N 38 
XQ5 C32 N33  SING N N 39 
XQ5 C12 H121 SING N N 40 
XQ5 C13 H131 SING N N 41 
XQ5 C15 H152 SING N N 42 
XQ5 C15 H151 SING N N 43 
XQ5 C17 H172 SING N N 44 
XQ5 C17 H173 SING N N 45 
XQ5 C17 H171 SING N N 46 
XQ5 C01 H013 SING N N 47 
XQ5 C01 H011 SING N N 48 
XQ5 C01 H012 SING N N 49 
XQ5 C02 H021 SING N N 50 
XQ5 C22 H221 SING N N 51 
XQ5 C24 H241 SING N N 52 
XQ5 C25 H251 SING N N 53 
XQ5 C26 H261 SING N N 54 
XQ5 C28 H281 SING N N 55 
XQ5 C30 H302 SING N N 56 
XQ5 C30 H301 SING N N 57 
XQ5 N05 H051 SING N N 58 
XQ5 N31 H311 SING N N 59 
XQ5 N33 H1   SING N N 60 
XQ5 N33 H331 SING N N 61 
XQ5 N34 H341 SING N N 62 
XQ5 O08 H2   SING N N 63 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
XQ5 InChI            InChI                1.06  "InChI=1S/C23H24FN7O4S/c1-12(31-10-15(29-30-31)9-27-23(25)26)16-4-3-5-17-19(21(22(32)33)28-20(16)17)13-6-7-14(18(24)8-13)11-36(2,34)35/h3-8,10,12,28H,9,11H2,1-2H3,(H,32,33)(H4,25,26,27)/t12-/m0/s1" 
XQ5 InChIKey         InChI                1.06  CJYFTDZSIPERAZ-LBPRGKRZSA-N                                                                                                                                                                           
XQ5 SMILES_CANONICAL CACTVS               3.385 "C[C@H](n1cc(CNC(N)=N)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4"                                                                                                                         
XQ5 SMILES           CACTVS               3.385 "C[CH](n1cc(CNC(N)=N)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4"                                                                                                                          
XQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NCc1cn(nn1)[C@@H](C)c2cccc3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O"                                                                                                                    
XQ5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNC(=N)N"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           XQ5 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "7-[(1~{S})-1-[4-(carbamimidamidomethyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XQ5 "Create component" 2023-06-08 PDBE 
XQ5 "Initial release"  2024-06-26 RCSB 
# 
